PDB entry 4zxu

View 4zxu on RCSB PDB site
Description: 2.85 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) H448F/P449M double mutant from Staphylococcus aureus in complex with NAD+ and BME-free Cys289
Class: oxidoreductase
Keywords: betaine aldehyde dehydrogenase, structural genomics, NAD, Center for Structural Genomics of Infectious, NIAID, National Institute of Allergy and Infectious Diseases, CSGID, Rossmann fold, OXIDOREDUCTASE, Center for Structural Genomics of Infectious Diseases
Deposited on 2015-05-20, released 2015-06-17
The last revision prior to the SCOPe 2.07 freeze date was dated 2015-06-17, with a file datestamp of 2015-06-12.
Experiment type: XRAY
Resolution: 2.85 Å
R-factor: N/A
AEROSPACI score: 0.17 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Betaine-aldehyde dehydrogenase
    Species: Staphylococcus aureus [TaxId:93062]
    Gene: betB, SACOL2628
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q5HCU0 (21-516)
      • expression tag (16-20)
      • engineered mutation (468-469)
    Domains in SCOPe 2.07: d4zxua1, d4zxua2
  • Chain 'B':
    Compound: Betaine-aldehyde dehydrogenase
    Species: Staphylococcus aureus [TaxId:93062]
    Gene: betB, SACOL2628
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q5HCU0 (21-516)
      • expression tag (20)
      • engineered mutation (468-469)
    Domains in SCOPe 2.07: d4zxub1, d4zxub2
  • Chain 'C':
    Compound: Betaine-aldehyde dehydrogenase
    Species: Staphylococcus aureus [TaxId:93062]
    Gene: betB, SACOL2628
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q5HCU0 (21-516)
      • engineered mutation (468-469)
    Domains in SCOPe 2.07: d4zxuc_
  • Chain 'D':
    Compound: Betaine-aldehyde dehydrogenase
    Species: Staphylococcus aureus [TaxId:93062]
    Gene: betB, SACOL2628
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q5HCU0 (21-516)
      • engineered mutation (468-469)
    Domains in SCOPe 2.07: d4zxud_
  • Chain 'E':
    Compound: Betaine-aldehyde dehydrogenase
    Species: Staphylococcus aureus [TaxId:93062]
    Gene: betB, SACOL2628
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q5HCU0 (21-516)
      • expression tag (19-20)
      • engineered mutation (468-469)
    Domains in SCOPe 2.07: d4zxue1, d4zxue2
  • Chain 'F':
    Compound: Betaine-aldehyde dehydrogenase
    Species: Staphylococcus aureus [TaxId:93062]
    Gene: betB, SACOL2628
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q5HCU0 (Start-516)
      • engineered mutation (468-469)
    Domains in SCOPe 2.07: d4zxuf_
  • Chain 'G':
    Compound: Betaine-aldehyde dehydrogenase
    Species: Staphylococcus aureus [TaxId:93062]
    Gene: betB, SACOL2628
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q5HCU0 (21-516)
      • expression tag (20)
      • engineered mutation (468-469)
    Domains in SCOPe 2.07: d4zxug1, d4zxug2
  • Chain 'H':
    Compound: Betaine-aldehyde dehydrogenase
    Species: Staphylococcus aureus [TaxId:93062]
    Gene: betB, SACOL2628
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q5HCU0 (21-516)
      • engineered mutation (468-469)
    Domains in SCOPe 2.07: d4zxuh_
  • Heterogens: NAD, SO4, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4zxuA (A:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindffmyfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4zxuA (A:)
    lyfqgmellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaa
    rrafesgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnv
    fmyfagladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgc
    slvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggi
    etgkhimknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsri
    lvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatia
    vggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsi
    yglagavfskdigkaqrvanklklgtvwindffmyfaqapwggykqsgigrelgkeglee
    ylvskhiltntnpqlvnwfsk
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >4zxuB (B:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindffmyfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4zxuB (B:)
    gmellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarraf
    esgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyf
    agladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvm
    kpseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggietgk
    himknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqn
    sikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggk
    rpdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiygla
    gavfskdigkaqrvanklklgtvwindffmyfaqapwggykqsgigrelgkegleeylvs
    khiltntnpqlvnwfsk
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >4zxuC (C:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindffmyfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4zxuC (C:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindffmyfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk
    

  • Chain 'D':
    Sequence, based on SEQRES records: (download)
    >4zxuD (D:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindffmyfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4zxuD (D:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindffmyfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk
    

  • Chain 'E':
    Sequence, based on SEQRES records: (download)
    >4zxuE (E:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindffmyfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4zxuE (E:)
    qgmellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarra
    fesgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmy
    fagladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslv
    mkpseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggietg
    khimknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvq
    nsikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavgg
    krpdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiygl
    agavfskdigkaqrvanklklgtvwindffmyfaqapwggykqsgigrelgkegleeylv
    skhiltntnpqlvnwfsk
    

  • Chain 'F':
    Sequence, based on SEQRES records: (download)
    >4zxuF (F:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindffmyfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4zxuF (F:)
    ellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafes
    gewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfag
    ladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmkp
    seitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggietgkhi
    mknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqnsi
    kdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkrp
    drddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglaga
    vfskdigkaqrvanklklgtvwindffmyfaqapwggykqsgigrelgkegleeylvskh
    iltntnpqlvnwfsk
    

  • Chain 'G':
    Sequence, based on SEQRES records: (download)
    >4zxuG (G:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindffmyfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4zxuG (G:)
    gmellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarraf
    esgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyf
    agladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvm
    kpseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggietgk
    himknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqn
    sikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggk
    rpdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiygla
    gavfskdigkaqrvanklklgtvwindffmyfaqapwggykqsgigrelgkegleeylvs
    khiltntnpqlvnwfsk
    

  • Chain 'H':
    Sequence, based on SEQRES records: (download)
    >4zxuH (H:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindffmyfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4zxuH (H:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindffmyfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk